(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine

C35H52N2O — CID 145432112

IUPAC(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine
SMILES[H]/N=C1CCCC/C=C(C(/CCC)=C(/c2cc(C3CCN(C4CCCOC4)CC3)ccc2C)C(C)C)/C=C\1C
InChIInChI=1S/C35H52N2O/c1-6-11-32(30-12-8-7-9-14-34(36)27(5)22-30)35(25(2)3)33-23-29(16-15-26(33)4)28-17-19-37(20-18-28)31-13-10-21-38-24-31/h12,15-16,22-23,25,28,31,36H,6-11,13-14,17-21,24H2,1-5H3/b27-22-,30-12+,35-32+,36-34+
InChIKeyGTCQDVPKPNBUML-JKDVZUOESA-N
MW516.81 g/mol
LogP9.03
Rot. Bonds7

About (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine

(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine (PubChem CID 145432112) has the molecular formula C35H52N2O and a molecular weight of 516.81 g/mol. Its IUPAC name is (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine
PubChem CID145432112
Molecular FormulaC35H52N2O
Molecular Weight516.81 g/mol
Exact Mass516.41
IUPAC Name(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine
SMILES[H]/N=C1CCCC/C=C(C(/CCC)=C(/c2cc(C3CCN(C4CCCOC4)CC3)ccc2C)C(C)C)/C=C\1C
InChIInChI=1S/C35H52N2O/c1-6-11-32(30-12-8-7-9-14-34(36)27(5)22-30)35(25(2)3)33-23-29(16-15-26(33)4)28-17-19-37(20-18-28)31-13-10-21-38-24-31/h12,15-16,22-23,25,28,31,36H,6-11,13-14,17-21,24H2,1-5H3/b27-22-,30-12+,35-32+,36-34+
InChIKeyGTCQDVPKPNBUML-JKDVZUOESA-N
XLogP9.03
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine (CID 145432112) is (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine is [H]/N=C1CCCC/C=C(C(/CCC)=C(/c2cc(C3CCN(C4CCCOC4)CC3)ccc2C)C(C)C)/C=C\1C.
What is the InChIKey of (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine?
The InChIKey is GTCQDVPKPNBUML-JKDVZUOESA-N. The full InChI is InChI=1S/C35H52N2O/c1-6-11-32(30-12-8-7-9-14-34(36)27(5)22-30)35(25(2)3)33-23-29(16-15-26(33)4)28-17-19-37(20-18-28)31-13-10-21-38-24-31/h12,15-16,22-23,25,28,31,36H,6-11,13-14,17-21,24H2,1-5H3/b27-22-,30-12+,35-32+,36-34+.
What are the key properties of (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine?
(2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine has a molecular weight of 516.81 g/mol, XLogP of 9.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-methyl-4-[(E)-2-methyl-3-[2-methyl-5-[1-(oxan-3-yl)piperidin-4-yl]phenyl]hept-3-en-4-yl]cyclonona-2,4-dien-1-imine is sourced from PubChem (CID 145432112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).